Materials Data on TlSbSe2 by Materials Project
TlSbSe2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.17–3.77 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–3.78 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.63–3.06 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.62–3.01 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl1+ and three equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Tl1+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeTl2Sb3 square pyramids. In the third Se2- site, Se2- is bonded to three equivalent Tl1+ and two equivalent Sb3+ atoms to form edge-sharing SeTl3Sb2 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tl1+ and two equivalent Sb3+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1273802
- Report Number(s):
- mp-567318
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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